The shapes of bis(cyclopentadienyl) complexes of the s-block metals

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Abstract
The structures and bonding of the bis(cyclopentadienyl) complexes of the alkaline-earth metals and the alkali metals have been studied using density functional calculations within the linear combination of Gaussian-type orbitals framework. The compounds Ca(cp) 2 and Sr(cp) 2 are predicted to have bent equilibrium structures in agreement with the experimentally determined shapes but in contrast to previous theoretical investigations; Mg(cp) 2 and the isoelectronic [M(cp) 2 ] - (M = Li, Na, K or Rb) ions are predicted to have coparallel, staggered rings. Analysis of the bonding shows that π-type interactions dominate for the complexes of the heavier metals of both groups as a result of the increased influence of the metal d functions. Their role is key to the driving force for the bent geometries of Ca(cp) 2 and Sr(cp) 2 just as it is for the anomalous shapes of some of the dihalide molecules. The key orbital interaction, however, is quite different.

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